CID 46854321

Octylsulfanyl[?]one

Structural Information

Molecular Formula
C23H24N2OS
SMILES
CCCCCCCCSC1=CC(=O)C2=NC3=CC=CC=C3C4=C2C1=NC=C4
InChI
InChI=1S/C23H24N2OS/c1-2-3-4-5-6-9-14-27-20-15-19(26)22-21-17(12-13-24-23(20)21)16-10-7-8-11-18(16)25-22/h7-8,10-13,15H,2-6,9,14H2,1H3
InChIKey
QPRWVOZNAPWHKA-UHFFFAOYSA-N
Compound name
12-octylsulfanyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.16095 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16823 190.7
[M+Na]+ 399.15017 199.7
[M-H]- 375.15367 192.8
[M+NH4]+ 394.19477 204.1
[M+K]+ 415.12411 191.6
[M+H-H2O]+ 359.15821 180.8
[M+HCOO]- 421.15915 202.4
[M+CH3COO]- 435.17480 199.7
[M+Na-2H]- 397.13562 195.8
[M]+ 376.16040 198.6
[M]- 376.16150 198.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.